Category

Published on

17 Mar 2015

Abstract

Scientists have recently employed Time-Dependent Density Functional Theory (TDDFT) in order to study the behavior of small molecules under the presence of lasers. This user interface employs TDDFT to analyze the behavior of a hydrogen molecule that is illuminated by an intense laser field. The TDDFT method involves the indirect solution of the time-dependent (TD) Schrodinger Equation, using the electronic density as the main variable, as implemented in a recent code (Octopus) for the real-time propagation of the Kohn-Sham equations. Moreover, this application allows users to choose the intensity, frequency, and polarization of the field measured with respect to the molecular axis. By providing the desired parameters, users get in return the electron density, electronic charge, and time-dependent dipole moment, from which most properties of interest can be calculated.

Powered by

Powered by Octopus

GUI Interface powered by Rappture,
developed by Michael J. McLennan,
Purdue University (2005)

Credits

Developed by Marcela Meza from University of Texas at El Paso, while doing research at Purdue University.

Get Involved

Legal

nanoHUB.org, a resource for nanoscience and nanotechnology, is supported by the National Science Foundation and other funding agencies. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the National Science Foundation.